Development of Theoretical and Computational Methods for Complex Molecular Systems and Application to Catalytic Reactions

To overcome multiple complexities in catalytic mechanisms, we are developing QM/MM method, AIMD method, and analytical methods based on quantum and statistical mechanics. These methods are applied to the catalytic reactions  of organic catalysts, transition-metal reagents, and heterogeneous catalysts. Hasegawa Group, Catalysis Theory Research Division, Institute for Catalysis, Hokkaido University

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